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PUBCHEM-ZINC05884432

 MMsINC code: MMs03428045
Type: Neutral
Formula: C19H19ClFN3O4
SMILES:   Clc1ccc(nc1)NC(=O)NC1CC1c1c(OCOC)c(ccc1F)C(=O)C
InChI:   InChI=1/C19H19ClFN3O4/c1-10(25)12-4-5-14(21)17(18(12)28-9-27-2)13-7-15(13)23-19(26)24-16-6-3-11(20)8-22-16/h3-6,8,13,15H,7,9H2,1-2H3,(H2,22,23,24,26)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.829 g/mol  logS: -3.77591  SlogP: 3.737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547237  Sterimol/B1: 2.32864  Sterimol/B2: 2.97139  Sterimol/B3: 5.45292
  Sterimol/B4: 7.83387  Sterimol/L: 19.7839 
 
 Surface and Volume Properties
  Accessible surface: 642.628  Positive charged surface: 384.845  Negative charged surface: 257.783  Volume: 357.875
  Hydrophobic surface: 492.454  Hydrophilic surface: 150.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.